Chlorine in PDB 6zje: Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A

All present enzymatic activity of Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A:
2.7.4.10;

The structure of Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A, PDB code: 6zje was solved by C.Grundstrom, P.Rogne, M.Wolf-Watz, A.E.Sauer-Eriksson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.62 / 1.48
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.716, 62.639, 50.162, 90.00, 108.01, 90.00
R / Rfree (%)	14.3 / 18.4

The structure of Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A (pdb code 6zje). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A, PDB code: 6zje:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:53.1 occ:1.00 O1A A:AP5401 2.9 60.1 0.3 O2A A:AP5401 3.1 61.3 0.3 N A:GLY19 3.1 21.6 1.0 O2A A:AP5401 3.1 0.8 0.7 O A:HOH575 3.2 32.8 1.0 O3A A:AP5401 3.3 97.9 0.7 O A:HOH613 3.3 48.3 1.0 N A:LYS20 3.4 22.3 1.0 PA A:AP5401 3.5 60.4 0.3 CA A:GLY19 3.6 22.8 1.0 N A:GLY17 3.6 25.6 1.0 PA A:AP5401 3.6 0.3 0.7 N A:SER18 3.6 22.0 1.0 N A:GLY21 3.7 21.9 1.0 C A:GLY19 3.7 22.7 1.0 CA A:GLY17 3.9 25.4 1.0 C A:GLY17 3.9 23.8 1.0 O5F A:AP5401 3.9 0.7 0.7 C8A A:AP5401 4.0 60.8 0.3 C8A A:AP5401 4.0 0.1 0.7 N7A A:AP5401 4.1 0.7 0.7 O5F A:AP5401 4.2 61.0 0.3 C A:SER18 4.2 22.5 1.0 PB A:AP5401 4.2 92.8 0.7 N7A A:AP5401 4.2 60.6 0.3 O3B A:AP5401 4.3 88.6 0.7 CA A:LYS20 4.3 22.4 1.0 OG A:SER18 4.3 21.8 1.0 O A:ALA15 4.4 23.0 1.0 O1B A:AP5401 4.4 92.6 0.7 CA A:SER18 4.4 21.7 1.0 C A:LYS20 4.5 21.3 1.0 CB A:LYS20 4.5 23.2 1.0 CA A:GLY21 4.6 23.3 1.0 C A:PRO16 4.6 25.4 1.0 O A:GLY19 4.7 21.7 1.0 O A:GLY17 4.7 26.6 1.0 CA A:PRO16 4.9 25.2 1.0 O3A A:AP5401 4.9 59.1 0.3

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Adenylate Kinase 3, AK3, in Complex with Inhibitor AP5A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:55.7 occ:1.00 NH1 A:ARG128 3.2 33.9 1.0 ND2 A:ASN139 3.2 28.2 1.0 CB A:ASN139 3.9 27.0 1.0 CD A:ARG128 4.0 28.9 1.0 CB A:ARG128 4.0 22.8 1.0 O A:HOH502 4.0 32.7 1.0 CG A:ARG128 4.0 24.8 1.0 CG A:ASN139 4.1 25.7 1.0 CZ A:ARG128 4.3 34.7 1.0 CG1 A:VAL137 4.3 21.6 1.0 O A:HOH504 4.6 51.6 1.0 NE A:ARG128 4.6 32.7 1.0 CA A:ARG128 4.6 20.8 1.0 CA A:ASN139 4.8 25.8 1.0 O A:TYR138 4.9 25.3 1.0

P.Rogne, B.Dulko-Smith, J.Goodman, M.Rosselin, C.Grundstrom, C.Hedberg, K.Nam, A.E.Sauer-Eriksson, M.Wolf-Watz. Structural Basis For Gtp Versus Atp Selectivity in the Nmp Kinase AK3. Biochemistry V. 59 3570 2020.
ISSN: ISSN 0006-2960
PubMed: 32822537
DOI: 10.1021/ACS.BIOCHEM.0C00549